2-amino-4-(4-methylpentan-2-ylamino)benzoic acid

C13H20N2O2 — CID 104500250

IUPAC2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
SMILESCC(C)CC(C)Nc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H20N2O2/c1-8(2)6-9(3)15-10-4-5-11(13(16)17)12(14)7-10/h4-5,7-9,15H,6,14H2,1-3H3,(H,16,17)
InChIKeyUQXUDMSCJKOOKT-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds5

About 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid

2-amino-4-(4-methylpentan-2-ylamino)benzoic acid (PubChem CID 104500250) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
PubChem CID104500250
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
SMILESCC(C)CC(C)Nc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H20N2O2/c1-8(2)6-9(3)15-10-4-5-11(13(16)17)12(14)7-10/h4-5,7-9,15H,6,14H2,1-3H3,(H,16,17)
InChIKeyUQXUDMSCJKOOKT-UHFFFAOYSA-N
XLogP2.81
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
4-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 106750392
2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid
CID 104500881
1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone
CID 104528581
2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid
CID 104500875
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
CID 104500891
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 104500536
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
CID 68638074
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid (CID 104500250) is 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid is CC(C)CC(C)Nc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid?
The InChIKey is UQXUDMSCJKOOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)6-9(3)15-10-4-5-11(13(16)17)12(14)7-10/h4-5,7-9,15H,6,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid?
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 104500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).